N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide

C27H34N5O3S+ — CID 10793799

IUPACN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
SMILESCCCc1cc(-c2ccccc2)cc(CCC)[n+]1CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C27H33N5O3S/c1-3-8-23-18-21(20-10-6-5-7-11-20)19-24(9-4-2)32(23)17-16-26(33)30-22-12-14-25(15-13-22)36(34,35)31-27(28)29/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3,(H4-,28,29,30,31,33)/p+1
InChIKeyJJWZQYRMDBLHSJ-UHFFFAOYSA-O
MW508.67 g/mol
LogP3.54
Rot. Bonds11

About N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide

N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide (PubChem CID 10793799) has the molecular formula C27H34N5O3S+ and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
PubChem CID10793799
Molecular FormulaC27H34N5O3S+
Molecular Weight508.67 g/mol
Exact Mass508.24
IUPAC NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
SMILESCCCc1cc(-c2ccccc2)cc(CCC)[n+]1CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C27H33N5O3S/c1-3-8-23-18-21(20-10-6-5-7-11-20)19-24(9-4-2)32(23)17-16-26(33)30-22-12-14-25(15-13-22)36(34,35)31-27(28)29/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3,(H4-,28,29,30,31,33)/p+1
InChIKeyJJWZQYRMDBLHSJ-UHFFFAOYSA-O
XLogP3.54
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide
CID 10416531
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide
CID 10768223
2-chloro-N-[4-(diaminomethylideneamino)sulfonylphenyl]acetamide
CID 2847090
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 10649727
2-[4-(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10650956
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate
CID 10649726
2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10838457
2-[4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylguanidine
CID 10602464
2-[4-(benzenesulfonamido)phenyl]sulfonylguanidine
CID 2842661
3-amino-N-(4-phenylphenyl)propanamide;hydrochloride
CID 44769625
N-(4-propylphenyl)-3-(4-sulfamoylphenyl)propanamide
CID 24571120
3-(benzenesulfonamido)-N-(4-propylphenyl)propanamide
CID 18128082

Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide (CID 10793799) is N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide is CCCc1cc(-c2ccccc2)cc(CCC)[n+]1CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1.
What is the InChIKey of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide?
The InChIKey is JJWZQYRMDBLHSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N5O3S/c1-3-8-23-18-21(20-10-6-5-7-11-20)19-24(9-4-2)32(23)17-16-26(33)30-22-12-14-25(15-13-22)36(34,35)31-27(28)29/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3,(H4-,28,29,30,31,33)/p+1.
What are the key properties of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide?
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide has a molecular weight of 508.67 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 10793799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).